cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+)

C38H37FeNP2 — CID 171392894

IUPACcyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+)
SMILESCC(c1ccc[c-]1P(c1ccccc1)c1ccccc1)N(C)C.[Fe+2].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
InChIInChI=1S/C21H23NP.C17H14P.Fe/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h4-17H,1-3H3;1-14H;/q2*-1;+2
InChIKeyIEEIDZAXDTVGGN-UHFFFAOYSA-N
MW625.51 g/mol
LogP6.95
Rot. Bonds8

About cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+)

cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+) (PubChem CID 171392894) has the molecular formula C38H37FeNP2 and a molecular weight of 625.51 g/mol. Its IUPAC name is cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+).

Molecular Properties

Compound Namecyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+)
PubChem CID171392894
Molecular FormulaC38H37FeNP2
Molecular Weight625.51 g/mol
Exact Mass625.18
IUPAC Namecyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+)
SMILESCC(c1ccc[c-]1P(c1ccccc1)c1ccccc1)N(C)C.[Fe+2].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
InChIInChI=1S/C21H23NP.C17H14P.Fe/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h4-17H,1-3H3;1-14H;/q2*-1;+2
InChIKeyIEEIDZAXDTVGGN-UHFFFAOYSA-N
XLogP6.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.51
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+)?
The IUPAC name of cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+) (CID 171392894) is cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+).
What is the SMILES notation for cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+)?
The canonical SMILES for cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+) is CC(c1ccc[c-]1P(c1ccccc1)c1ccccc1)N(C)C.[Fe+2].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.
What is the InChIKey of cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+)?
The InChIKey is IEEIDZAXDTVGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NP.C17H14P.Fe/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h4-17H,1-3H3;1-14H;/q2*-1;+2.
What are the key properties of cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+)?
cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+) has a molecular weight of 625.51 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;1-(5-diphenylphosphanylcyclopenta-1,3-dien-1-yl)-N,N-dimethylethanamine;iron(2+) is sourced from PubChem (CID 171392894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).